PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
ni(ii)(en)3r
3519 Ni(II)(en)3 (Geo)
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REF: Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
UHF CHARGE=2 TRIPLET PM7
Ni(II)(en)3
<Ni-N> GR=PW91D GWT=0.1666
Ni 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
N 2.19300000 +1 0.0000000 +0 0.0000000 +0 1 0 0
N 2.07958579 +1 82.2217900 +1 0.0000000 +0 1 2 0
N 2.07159060 +1 90.7870423 +1 92.8389783 +1 1 2 3
N 2.08063864 +1 173.2063124 +1 40.1031288 +1 1 2 3
N 2.07187845 +1 90.1398386 +1 -175.7824376 +1 1 2 3
N 2.07668289 +1 91.8049079 +1 -91.1034877 +1 1 2 3
C 1.50363292 +1 110.7183735 +1 13.9302046 +1 3 1 2
C 1.49865066 +1 107.8419677 +1 13.4960286 +1 2 1 3
C 1.50320376 +1 107.9125773 +1 -76.8728934 +1 5 1 6
C 1.50295093 +1 108.4671912 +1 -162.0090460 +1 4 1 2
C 1.50293535 +1 108.7163661 +1 -77.2073501 +1 7 1 2
C 1.50281932 +1 108.6530130 +1 105.7318603 +1 6 1 2
H 1.11362930 +1 109.3661241 +1 82.5198155 +1 8 3 1
H 1.11344980 +1 109.4881274 +1 83.5286351 +1 9 2 1
H 1.11405404 +1 109.4488822 +1 83.7725795 +1 10 5 1
H 1.11397284 +1 109.5388003 +1 84.9722459 +1 11 4 1
H 1.11391899 +1 109.5277754 +1 84.7246052 +1 12 7 1
H 1.11423171 +1 109.4071299 +1 83.7143194 +1 13 6 1
H 1.11832515 +1 111.7348405 +1 -159.0589638 +1 13 6 1
H 1.11836330 +1 111.5948273 +1 -160.3200189 +1 8 3 1
H 1.11841823 +1 111.6787442 +1 -158.0038624 +1 12 7 1
H 1.11842585 +1 111.9977179 +1 -159.0284892 +1 9 2 1
H 1.11858771 +1 111.6583371 +1 -159.0828930 +1 10 5 1
H 1.11860662 +1 111.6279278 +1 -157.8543884 +1 11 4 1
H 1.02651941 +1 112.6180042 +1 134.5211507 +1 2 1 3
H 1.03125335 +1 111.5268254 +1 135.5033113 +1 3 1 2
H 1.03087612 +1 112.7044505 +1 43.7672610 +1 5 1 6
H 1.03094146 +1 112.0146418 +1 -41.2065029 +1 4 1 2
H 1.03099681 +1 112.9004747 +1 -133.0047813 +1 6 1 2
H 1.03091126 +1 112.0673282 +1 43.5618149 +1 7 1 2
H 1.02636733 +1 111.3201529 +1 -106.6441920 +1 2 1 3
H 1.03061968 +1 111.8207274 +1 162.1413065 +1 7 1 2
H 1.03089464 +1 110.8295945 +1 -107.1884678 +1 3 1 2
H 1.03050672 +1 111.9746040 +1 77.2971101 +1 4 1 2
H 1.03056499 +1 112.1399429 +1 162.7974406 +1 5 1 6
H 1.03075945 +1 111.0232618 +1 -14.4463903 +1 6 1 2